Overview
CP2K can be used to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab initio molecular dynamics (AIMD) simulations. CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is also able to run all-electron or pure plane-wave/Gaussian calculations.
This course provides an introductory overview of some of the most commonly used CP2K functionality.
Topics include the following (all with specific reference to CP2K):
- Basic and Hybrid Density Functional Theory (DFT) methods
- Ab initio Molecular Dynamics (AIMD) and Machine Learned Potential MD
- Excited state methods
The course will consist of a combination of presentation/demonstration and hands-on practicals running on ARCHER2, and will include some tips on setup, pre- and post-processing and using ARCHER2 effectively. There will be opportunities for attendees to ask questions, which may include asking for advice on how best to use CP2K in their own work.
Target audience & pre-requisites
This course should especially benefit users who are new to CP2K but may also benefit existing users wishing to refresh or expand their knowledge on a particular topic or ask for specific advice. Attendees are expected to have sufficient background in quantum mechanics to enable them to understand density functional theory (DFT), but are not expected to already be familiar with DFT methods or the diversity of DFT functionals, or to have used CP2K or other DFT-based software.
Requirements:
Participants must bring a laptop with a Mac, Linux, or Windows operating system (not a tablet, Chromebook, etc.) that they have administrative privileges on.
They are also required to abide by the ARCHER2 Code of Conduct.
Timetable:
- 9:00 - 09:30 : Setup and login
- 9:30 – 10:00 : Introduction
- 10:00 – 11:00 : Running CP2K jobs on ARCHER2
- 11:00 – 11:15 : break
-
11:15 - 12:00 : Basic DFT
-
12:00 – 13:00 : lunch
- 13:00 – 14:30 : Ab initio Molecular Dynamics (AIMD) and Machine Learned Potential MD
- 14:30 - 14:45 : Hybrid DFT
- 14:45 - 15:00 : break
- 15:00 - 16:00 : Excited state methods
- 16:00 - 16:30 : Q&A